1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile

C20H13BrN2O3 — CID 3427652

IUPAC1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C20H13BrN2O3/c21-16-6-7-18(24)17(9-16)19(25)15-8-14(10-22)20(26)23(12-15)11-13-4-2-1-3-5-13/h1-9,12,24H,11H2
InChIKeyWDKVEQZQFVSYTB-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.47
Rot. Bonds4

About 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile

1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 3427652) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID3427652
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C20H13BrN2O3/c21-16-6-7-18(24)17(9-16)19(25)15-8-14(10-22)20(26)23(12-15)11-13-4-2-1-3-5-13/h1-9,12,24H,11H2
InChIKeyWDKVEQZQFVSYTB-UHFFFAOYSA-N
XLogP3.47
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-N-[3-(dimethylamino)propyl]-2-hydroxybenzamide
CID 547207
5-(5-Bromo-2-hydroxybenzoyl)-1-butyl-2-oxopyridine-3-carbonitrile
CID 2368269
1-Benzyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 2414366
5-(5-Bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 2467573
5-(5-Bromo-2-hydroxybenzoyl)-1-cyclopropyl-2-oxopyridine-3-carbonitrile
CID 3000211
5-(5-Bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
CID 3301986
5-(5-Bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile
CID 3404542
5-(5-Bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile
CID 3554033
N,1-dibenzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carboxamide
CID 3878772
5-(5-Bromo-2-hydroxybenzoyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
CID 3976796
5-(5-Bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile
CID 4026658
5-[(5-Bromo-2-hydroxyphenyl)-oxomethyl]-1-cyclohexyl-2-oxo-3-pyridinecarbonitrile
CID 5022519

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile (CID 3427652) is 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile is N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is WDKVEQZQFVSYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-16-6-7-18(24)17(9-16)19(25)15-8-14(10-22)20(26)23(12-15)11-13-4-2-1-3-5-13/h1-9,12,24H,11H2.
What are the key properties of 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile?
1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 409.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(5-bromo-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3427652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).